Chimaphilin
PubChem CID: 101211
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| Compound Synonyms | Chimaphilin, 482-70-2, 2,7-Dimethyl-1,4-naphthoquinone, 2,7-dimethylnaphthalene-1,4-dione, Chimaphylin, Chimaphilin (6CI), UNII-U8Z086618U, 1, 2,7-dimethyl-, 2,7-dimethyl-1,4-naphthalenedione, CHIMAPHILIN [MI], NSC 400245, NSC-400245, U8Z086618U, CHEBI:3595, DTXSID80197462, 1,4-Naphthoquinone, 2,7-dimethyl-, 1,4-Naphthalenedione, 2,7-dimethyl-, AC1L2QCI, starbld0009547, CHEMBL495277, SCHEMBL3141540, DTXCID90119953, YZACZIYTZCJVSN-UHFFFAOYSA-N, HY-N6611, NSC400245, AKOS006271751, DA-51831, NCI60_003733, 1,4-Naphthoquinone, 2,7-dimethyl-(8CI), 1,4-Naphthalenedione, 2,7-dimethyl-(9CI), CS-0034366, Q27106145 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C)C2CCCCC12 |
| Np Classifier Class | Naphthoquinones |
| Deep Smiles | Ccccccc6)C=O)C=CC6=O)))C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Naphthalenes |
| Scaffold Graph Node Level | OC1CCC(O)C2CCCCC12 |
| Classyfire Subclass | Naphthoquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 314.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,7-dimethylnaphthalene-1,4-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H10O2 |
| Scaffold Graph Node Bond Level | O=C1C=CC(=O)c2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YZACZIYTZCJVSN-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1666666666666666 |
| Logs | -3.826 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.492 |
| Synonyms | chimaphilin |
| Esol Class | Soluble |
| Functional Groups | CC1=CC(=O)ccC1=O |
| Compound Name | Chimaphilin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 186.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 186.068 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 186.21 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.924444857142857 |
| Inchi | InChI=1S/C12H10O2/c1-7-3-4-9-10(5-7)12(14)8(2)6-11(9)13/h3-6H,1-2H3 |
| Smiles | CC1=CC2=C(C=C1)C(=O)C=C(C2=O)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Naphthalenes |
- 1. Outgoing r'ship
FOUND_INto/from Careya Arborea (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Dioscorea Nipponica (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Hemsleya Pengxianensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Isodon Scoparius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Lamium Amplexicaule (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Pyrola Calliantha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Pyrola Incarnata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Pyrola Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Pyrola Rotundifolia (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172362461